Basic information
- CAS
42794-04-7- Standard SMILES
CCC[C@@]1(OC(C)=O)O[C@H](CO)[C@@H](OC(C)=O)C(OC(C)=O)(OC(C)=O)C1(OC(C)=O)OC(C)=O- InChIKey
LMYAKODGGHGVGA-GUDVDZBRSA-N- Molecular formula
- C21H30O14
- Average molar mass
- 506.5 g/mol
- Monoisotopic mass
- 506.16355563
Overview
isolated from Ruellia brittoniana; structure given in first source; RN given refers to (S)-isomer; RN for cpd without isomeric designation not available 5/91
Names & identifiers
- Preferred name
- 2-O-galactopyranosylglycerol hexaacetate
- IUPAC
- [(2R,3R,6S)-4,4,5,5,6-pentaacetyloxy-2-(hydroxymethyl)-6-propyloxan-3-yl] acetate
- English name
- 2-O-galactopyranosylglycerol hexaacetate
- Molecular formula
- C21H30O14
- Molecular weight
- 506.46
Names & synonyms
2-O-Galactopyranosylglycerol hexaacetateGPGH42794-04-7DTXSID70195477RefChem:88814DTXCID80117968[(2R,3R,6S)-4,4,5,5,6-pentaacetyloxy-2-(hydroxymethyl)-6-propyloxan-3-yl] acetateSCHEMBL29661014beta-D-Glucopyranoside, 2,3-bis(acetyloxy)propyl, tetraacetate, (S)-(2S,5R,6R)-6-(Hydroxymethyl)-2-propyloxane-2,3,3,4,4,5-hexayl hexaacetateβ-D-Glucopyranoside, 2,3-bis(acetyloxy)propyl, tetraacetate, (S)- (9CI)
Database identifiers
- CAS
42794-04-7- PubChem CID
- 170684
- DTXSID
DTXSID70195477
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 187 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 15
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 832
Physicochemical properties
- Melting point
- 107 · 107-109 °C
- Boiling point
- 544.7 · 544.7±50.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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